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NbNiO4

Alexandria ALEX

Alex-ID: agm002173597 · Space group: I4_1md (#109)

Basic Information

Formula
NbNiO4
Alex-ID
agm002173597
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
134.91
ų
Cell a
5.6146
Å
Cell b
5.6146
Å
Cell c
5.6139
Å
α angle
106.34
°
β angle
106.34
°
γ angle
115.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbNiO4
Ni
2.00 · 16.7%
Nb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-2.0028
eV/atom
Corrected total energy
-95.4070
eV
Raw total energy
-85.4607
eV

Electronic Structure

Indirect band gap
0.2879
eV
Direct band gap
0.4190
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_22_spg109

Decomposition

Nb2Ni4O9 Nb2NiO6 NiO8

Computed at

2018-06-15 15:00:09

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002173597).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002173597
data_agm002173597
_cell_length_a     5.61459
_cell_length_b     5.61459
_cell_length_c     5.61391
_cell_angle_alpha  106.33755
_cell_angle_beta   106.33755
_cell_angle_gamma  115.94342
_cell_volume       134.90685
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ni1 Ni 0.74936 0.24931 0.49999 1.00000
  Ni2 Ni 0.99931 0.99936 0.99999 1.00000
  Nb1 Nb 0.24600 0.74603 0.50014 1.00000
  Nb2 Nb 0.49603 0.49600 0.00014 1.00000
  O1 O 0.95259 0.75603 0.19670 1.00000
  O2 O 0.43577 0.24641 0.18941 1.00000
  O3 O 0.50584 0.80925 0.30325 1.00000
  O4 O 0.99634 0.30706 0.31051 1.00000
  O5 O 0.99641 0.68577 0.68941 1.00000
  O6 O 0.50603 0.20259 0.69670 1.00000
  O7 O 0.55925 0.75584 0.80325 1.00000
  O8 O 0.05706 0.24634 0.81051 1.00000
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